Chemical ID: 5749503

c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4c(cccc4Cl)Cl)Cl
Chemical ID:
5749503
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)-acetamide
SMILES [?]:
c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4c(cccc4Cl)Cl)Cl
InChi [?]:
InChI=1/C20H17Cl3N4O2S/c21-13-4-1-2-7-16(13)29-10-17-25-26-20(27(17)12-8-9-12)30-11-18(28)24-19-14(22)5-3-6-15(19)23/h1-7,12H,8-11H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:2,1,25,3,24,26,6,15,16,8,18,14,4,23,27,5,9,19,22,12,30,29,28,21,10,11,13,20,7,17/E:(5,6)(8,9)(14,15)(22,23)/rA:30nCCCCCCOCCNNCNCCCSCCONCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17Cl3N4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.8348
Area:696.041
Solvation:-4.56623
Coulombic:-42.0222
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:483.799
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.62
LogP (Chemaxon):3.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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